1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one

C28H27ClFN3O2 — CID 18780663

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C28H27ClFN3O2/c29-23-5-3-4-20(18-23)19-33-26-7-2-1-6-25(26)32(28(33)35)17-16-31-14-12-22(13-15-31)27(34)21-8-10-24(30)11-9-21/h1-11,18,22H,12-17,19H2
InChIKeyAJZLALQVULDKKM-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.24
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one

1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 18780663) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
PubChem CID18780663
Molecular FormulaC28H27ClFN3O2
Molecular Weight491.99 g/mol
Exact Mass491.18
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C28H27ClFN3O2/c29-23-5-3-4-20(18-23)19-33-26-7-2-1-6-25(26)32(28(33)35)17-16-31-14-12-22(13-15-31)27(34)21-8-10-24(30)11-9-21/h1-11,18,22H,12-17,19H2
InChIKeyAJZLALQVULDKKM-UHFFFAOYSA-N
XLogP5.24
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780682
3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 18780694
4-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzamide
CID 70256660
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
CID 18780670
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
CID 18780669
5-chloro-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 21424815
1-(4-chlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
CID 139758784
1-(3,4-dichlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
CID 139758792
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-[4-(trifluoromethyl)phenyl]benzimidazol-2-one;hydrochloride
CID 139758751
(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-phenyl-1H-pyrimidine-2,4-dione
CID 14892172
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methyl-3-(3-nitrophenyl)benzimidazol-2-one;hydrochloride
CID 139758753

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one (CID 18780663) is 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one is O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)n(Cc3cccc(Cl)c3)c3ccccc32)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
The InChIKey is AJZLALQVULDKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c29-23-5-3-4-20(18-23)19-33-26-7-2-1-6-25(26)32(28(33)35)17-16-31-14-12-22(13-15-31)27(34)21-8-10-24(30)11-9-21/h1-11,18,22H,12-17,19H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 491.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 18780663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).